SEQ2FUN

BioLiP

PDB CCD ID: V8X
Number of entries in BioLiP: 2
Chemical formula: C23 H23 F2 N5 O3
InChI: InChI=1S/C23H23F2N5O3/c24-15-7-14-9-19(29-20(14)17(25)10-15)23(33)30-18(6-12-3-4-12)22(32)28-16(11-26)8-13-2-1-5-27-21(13)31/h2,5,7,9-12,16,18,26,29H,1,3-4,6,8H2,(H,28,32)(H,30,33)/b26-11+/t16-,18+/m1/s1
InChIKey: BPEXUOKHFCNFEQ-JVXBGGSJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(F)c2[nH]c(cc2c1)C(=O)N[CH](CC3CC3)C(=O)N[CH](CC4=CCC=NC4=O)C=N
CACTVS 3.385Fc1cc(F)c2[nH]c(cc2c1)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CC4=CCC=NC4=O)C=N
ACDLabs 12.01O=C1N=CCC=C1CC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2cc(F)cc(F)c2[NH]1
OpenEye OEToolkits 2.0.7c1c2cc([nH]c2c(cc1F)F)C(=O)NC(CC3CC3)C(=O)NC(CC4=CCC=NC4=O)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/[C@@H](CC1=CCC=NC1=O)NC(=O)[C@H](CC2CC2)NC(=O)c3cc4cc(cc(c4[nH]3)F)F
Name:N-[(2S)-3-cyclopropyl-1-({(1E,2R)-1-imino-3-[(3R)-2-oxo-2,3-dihydropyridin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-5,7-difluoro-1H-indole-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).